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Chemical ID: 6514725
Chemical ID:
6514725
Name [?]:
2-[4-[[2-(3-chloro-4-methyl-phenyl)amino-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetonitrile
SMILES [?]:
Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc(cc3)OCC#N)S2
InChi [?]:
InChI=1/C19H14ClN3O2S/c1-12-2-5-14(11-16(12)20)22-19-23-18(24)17(26-19)10-13-3-6-15(7-4-13)25-9-8-21/h2-7,10-11H,9H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,17,21,4,18,20,24,23,15,6,2,16,5,19,7,14,12,10,8,25,9,11,13,22,26/E:(3,4)(6,7)/rA:26nCCCCCCCClNCNCOCCCCCCCCOCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;t24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0234 |
Area: | 599.655 |
Solvation: | -3.968 |
Coulombic: | -40.1018 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.852 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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